Mol:COX00097
From Metabolomics.JP
5440
CDK 9/16/09,17:15
56 59 0 0 0 0 0 0 0 0999 V2000
6.3301 -3.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.8603 -1.2085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0901 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0901 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9962 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9962 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7282 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5923 -1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3335 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2087 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3335 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5422 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9407 -0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0829 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0829 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5319 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1284 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1284 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1286 -2.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3315 -2.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9044 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1280 -0.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2802 -0.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 2 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
S SKP 6
NAME Thiethylperazine
ID COX00097
FORMULA C22H29N3S2
EXACTMASS 399.180289323
AVERAGEMASS 399.61788
SMILES [H]C([H])([H])C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])1
M END
